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ID: ALA4077320
Max Phase: Preclinical
Molecular Formula: C14H19NO2
Molecular Weight: 233.31
Molecule Type: Small molecule
Associated Items:
ID: ALA4077320
Max Phase: Preclinical
Molecular Formula: C14H19NO2
Molecular Weight: 233.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(cc1OC)[C@H]1CCCN1CC2
Standard InChI: InChI=1S/C14H19NO2/c1-16-13-8-10-5-7-15-6-3-4-12(15)11(10)9-14(13)17-2/h8-9,12H,3-7H2,1-2H3/t12-/m1/s1
Standard InChI Key: MVIOZTSBCZNBFR-GFCCVEGCSA-N
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Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 233.31 | Molecular Weight (Monoisotopic): 233.1416 | AlogP: 2.40 | #Rotatable Bonds: 2 |
Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 2.10 | CX LogD: 0.38 |
Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: 0.35 |
1. Crestey F, Jensen AA, Soerensen C, Magnus CB, Andreasen JT, Peters GHJ, Kristensen JL.. (2018) Dual Nicotinic Acetylcholine Receptor α4β2 Antagonists/α7 Agonists: Synthesis, Docking Studies, and Pharmacological Evaluation of Tetrahydroisoquinolines and Tetrahydroisoquinolinium Salts., 61 (4): [PMID:29384668] [10.1021/acs.jmedchem.7b01895] |
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